tert-Butyl 4-(2-(4-bromophenoxy)ethyl)piperazine-1-carboxylate - ≥97% , CAS No.486422-47-3

CAS: 486422-47-3 Cat. No.: T932260 Peso molecular: 385.300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)Br
• IUPAC Name: tert-butyl 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboxylate
• InChIKey: HFJXWIUUWYOUMU-UHFFFAOYSA-N
• INCHI: 1S/C17H25BrN2O3/c1-17(2,3)23-16(21)20-10-8-19(9-11-20)12-13-22-15-6-4-14(18)5-7-15/h4-7H,8-13H2,1-3H3
• Peso molecular: 385.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Phenoxy compounds Phenol ethers N-alkylpiperazines Bromobenzenes Alkyl aryl ethers Aryl bromides Carbamate esters Trialkylamines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - N-alkylpiperazine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organic oxide - Organohalogen compound - Organobromide - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 385.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 384.105 Da
• Monoisotopic Mass: 384.105 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1